3-(2-fluorophenyl)-1-(3-hydroxyazetidin-1-yl)-3-phenylpropan-1-one

• ChemBase编号: 753583
• 分子式: C18H18FNO2
• 平均质量: 299.3394232
• 单一同位素质量: 299.13215704
• SMILES: N1(C(=O)CC(c2c(F)cccc2)c2ccccc2)CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C18H18FNO2/c19-17-9-5-4-8-15(17)16(13-6-2-1-3-7-13)10-18(22)20-11-14(21)12-20/h1-9,14,16,21H,10-12H2
• InChIKey: AARDEUFZKYCKHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-(3-hydroxyazetidin-1-yl)-3-phenylpropan-1-one
• IUPAC传统名: 3-(2-fluorophenyl)-1-(3-hydroxyazetidin-1-yl)-3-phenylpropan-1-one
• 别名: 1-[3-(2-fluorophenyl)-3-phenylpropanoyl]azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.755848
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4576373
• LogD (pH = 7.4): 2.4576373
• Log P: 2.4576373
• 摩尔折射率: 82.4357 cm^3
• 极化性: 31.721542 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.45
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4